The parallel performance of the NWChem version 1.2α parallel direct-SCF code
has been characterized on five massively parallel supercomputers (IBM SP, Kendall
Square KSR-2, CRAY T3D and T3E, and Intel Touchstone DELTA) using single-point
energy calculations on seven molecules of varying size (up to 389 atoms) and
composition (first-row atoms, halogens, and transition metals). The authors compare
the performance using both replicated-data and distributed-data algorithms and the
original McMurchie-Davidson and recently incorporated TEXAS integrals packages.
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